2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-4,5-dihydroisoindole-1,3-diol

C22H20N4O3 — CID 54341419

IUPAC2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-4,5-dihydroisoindole-1,3-diol
SMILESCc1cc(Cn2c(O)c3c(c2O)CCC=C3)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C22H20N4O3/c1-13-10-14(12-25-21(28)15-6-2-3-7-16(15)22(25)29)20(27)19(11-13)26-23-17-8-4-5-9-18(17)24-26/h2,4-6,8-11,27-29H,3,7,12H2,1H3
InChIKeyTZFIRVCMLNNFJS-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.65
Rot. Bonds3

About 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-4,5-dihydroisoindole-1,3-diol

2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-4,5-dihydroisoindole-1,3-diol (PubChem CID 54341419) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-4,5-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-4,5-dihydroisoindole-1,3-diol
PubChem CID54341419
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-4,5-dihydroisoindole-1,3-diol
SMILESCc1cc(Cn2c(O)c3c(c2O)CCC=C3)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C22H20N4O3/c1-13-10-14(12-25-21(28)15-6-2-3-7-16(15)22(25)29)20(27)19(11-13)26-23-17-8-4-5-9-18(17)24-26/h2,4-6,8-11,27-29H,3,7,12H2,1H3
InChIKeyTZFIRVCMLNNFJS-UHFFFAOYSA-N
XLogP3.65
TPSA96.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]imidazolidin-2-one
CID 139995346
2-(benzotriazol-2-yl)-4,6-dimethylphenol
CID 90698610
1-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-3,5,5-trimethylimidazolidine-2,4-dione
CID 23382335
1-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]indole-3-carbaldehyde
CID 152961018
2-(benzotriazol-2-yl)-6-[[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]methyl]-4-methylphenol
CID 21361938
2-(benzotriazol-2-yl)-4-methyl-6-tri(propan-2-yl)silylphenol
CID 148702623
4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]benzaldehyde
CID 154932011
2-(5-chlorobenzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol
CID 67294335
2-(benzotriazol-2-yl)-4-methyl-6-(1-phenylpropan-2-yl)phenol
CID 135235557
2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(1-hydroxyethyl)phenyl]methyl]-4-(1-hydroxyethyl)phenol
CID 18521144
2-(benzotriazol-2-yl)-4,6-di(butan-2-yl)phenol
CID 19419984
2-(5-dodecylbenzotriazol-2-yl)-4-methyl-6-octylphenol
CID 19872110

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-4,5-dihydroisoindole-1,3-diol?
The IUPAC name of 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-4,5-dihydroisoindole-1,3-diol (CID 54341419) is 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-4,5-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-4,5-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-4,5-dihydroisoindole-1,3-diol is Cc1cc(Cn2c(O)c3c(c2O)CCC=C3)c(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-4,5-dihydroisoindole-1,3-diol?
The InChIKey is TZFIRVCMLNNFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-13-10-14(12-25-21(28)15-6-2-3-7-16(15)22(25)29)20(27)19(11-13)26-23-17-8-4-5-9-18(17)24-26/h2,4-6,8-11,27-29H,3,7,12H2,1H3.
What are the key properties of 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-4,5-dihydroisoindole-1,3-diol?
2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-4,5-dihydroisoindole-1,3-diol has a molecular weight of 388.43 g/mol, XLogP of 3.65, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-4,5-dihydroisoindole-1,3-diol is sourced from PubChem (CID 54341419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).